N-[2-(7-{[3-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide

• ChemBase ID: 792458
• Molecular Formular: C23H29N5O2
• Molecular Mass: 407.50866
• Monoisotopic Mass: 407.23212519
• SMILES: n12c(nnc1CCNC(=O)C(C)C)CCN(Cc1cc(c3occc3)ccc1)CC2
• Canonical SMILES: O=C(C(C)C)NCCc1nnc2n1CCN(CC2)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H29N5O2/c1-17(2)23(29)24-10-8-21-25-26-22-9-11-27(12-13-28(21)22)16-18-5-3-6-19(15-18)20-7-4-14-30-20/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,24,29)
• InChIKey: OJPNYHUMIUXGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[3-(furan-2-yl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide
• IUPAC Traditional name: N-[2-(7-{[3-(furan-2-yl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-2-methylpropanamide
• Synonyms: N-(2-{7-[3-(2-furyl)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29494894
• LogD (pH = 7.4): 1.4638189
• Log P: 2.1283126
• Molar Refractivity: 118.0105 cm^3
• Polarizability: 45.773266 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -4.57
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 6